(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol

C20H18F3N7O3 — CID 146423025

IUPAC(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cccc2c(-c3cn(Cc4cccc([C@](C)(O)C(F)(F)F)[n+]4[O-])nn3)nc(N)nc12
InChIInChI=1S/C20H18F3N7O3/c1-19(31,20(21,22)23)15-8-3-5-11(30(15)32)9-29-10-13(27-28-29)16-12-6-4-7-14(33-2)17(12)26-18(24)25-16/h3-8,10,31H,9H2,1-2H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyJFXDMEOJXUXNLH-IBGZPJMESA-N
MW461.40 g/mol
LogP1.93
Rot. Bonds5

About (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 146423025) has the molecular formula C20H18F3N7O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID146423025
Molecular FormulaC20H18F3N7O3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cccc2c(-c3cn(Cc4cccc([C@](C)(O)C(F)(F)F)[n+]4[O-])nn3)nc(N)nc12
InChIInChI=1S/C20H18F3N7O3/c1-19(31,20(21,22)23)15-8-3-5-11(30(15)32)9-29-10-13(27-28-29)16-12-6-4-7-14(33-2)17(12)26-18(24)25-16/h3-8,10,31H,9H2,1-2H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyJFXDMEOJXUXNLH-IBGZPJMESA-N
XLogP1.93
TPSA138.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid
CID 169085458
4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
CID 159766753
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
CID 175404091
2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
CID 146436662
8-methoxy-4-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]quinazolin-2-amine
CID 135382318
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 146327370
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(2S)-3-hydroxy-3-methylhexan-2-yl]pyridin-2-one
CID 146327290
8-methoxy-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]quinazolin-2-amine;oxolane
CID 142468444
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]pyridin-2-one
CID 146327389
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(1-methoxypropan-2-yl)pyridin-2-one
CID 146327501
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
CID 146327496
3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
CID 146327381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol (CID 146423025) is (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol is COc1cccc2c(-c3cn(Cc4cccc([C@](C)(O)C(F)(F)F)[n+]4[O-])nn3)nc(N)nc12.
What is the InChIKey of (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JFXDMEOJXUXNLH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18F3N7O3/c1-19(31,20(21,22)23)15-8-3-5-11(30(15)32)9-29-10-13(27-28-29)16-12-6-4-7-14(33-2)17(12)26-18(24)25-16/h3-8,10,31H,9H2,1-2H3,(H2,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 461.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 146423025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).